1-cyclohexyl-3-(cyclopropylmethyl)-5-(4-methoxypiperidine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 650044
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CCC(CC1)OC)c2)CC1CC1
• Canonical SMILES: COC1CCN(CC1)C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C24H33N3O3/c1-30-20-11-13-25(14-12-20)23(28)18-9-10-21-22(15-18)26(16-17-7-8-17)24(29)27(21)19-5-3-2-4-6-19/h9-10,15,17,19-20H,2-8,11-14,16H2,1H3
• InChIKey: FOFINMSLZONWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(4-methoxypiperidine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(4-methoxypiperidine-1-carbonyl)-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(4-methoxypiperidin-1-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0744343
• LogD (pH = 7.4): 3.0744345
• Log P: 3.0744345
• 摩尔折射率: 116.5301 cm^3
• 极化性: 44.56801 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -5.85
• 极化表面积: 56.47 Å^2
• 可自由旋转的化学键: 5